Figure 35.

Comparison of precision-recall (top) and ROC (bottom) curves for different thresholds for the binary classification of CO₂ uptake (same as for Figure 5). For this example, we fitted a GBDT classifier on the data set from Boyd et al.¹³ We can observe that for increasingly imbalanced class distributions (e.g., higher threshold for “high” performing MOFs, i.e., there are few of them) the difference between the shape of the precision-recall curve and the ROC, as well as the area under those curves, is more different. For imbalanced classes, the precision-recall curve (and the area under this curve) is a more sensible measure of model performance.